PubChemLite - 73322-71-1 (C18H22N6O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N=[N+]=[N-]

InChI

InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/t12-,13-/m0/s1

InChIKey

POHHFIIXXRDDJW-STQMWFEESA-N

Compound name

(2S)-2-amino-5-[[(2R)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	467.13436	200.2
[M+Na]+	489.11630	234.8
[M-H]-	465.11980	231.0
[M+NH4]+	484.16090	226.4
[M+K]+	505.09024	190.7
[M+H-H2O]+	449.12434	194.1
[M+HCOO]-	511.12528	218.2
[M+CH3COO]-	525.14093	236.8
[M+Na-2H]-	487.10175	199.3
[M]+	466.12653	205.0
[M]-	466.12763	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13436

200.2

[M+Na]+

489.11630

234.8

[M-H]-

465.11980

231.0

[M+NH4]+

484.16090

226.4

[M+K]+

505.09024

190.7

[M+H-H2O]+

449.12434

194.1

[M+HCOO]-

511.12528

218.2

[M+CH3COO]-

525.14093

236.8

[M+Na-2H]-

487.10175

199.3

[M]+

466.12653

205.0

[M]-

466.12763

205.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

73322-71-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe